3-chloro-5-methoxy-4-propoxybenzaldehyde

• ChemBase ID: 242560
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OC)C=O
• InChI: InChI=1S/C11H13ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-7H,3-4H2,1-2H3
• InChIKey: ZBXJCSOGXRWPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-methoxy-4-propoxybenzaldehyde
• Synonyms: 3-chloro-5-methoxy-4-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256346
• PubChem SID: 164298470
• PubChem CID: 2168662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8537807
• LogD (pH = 7.4): 2.8537807
• Log P: 2.8537807
• Molar Refractivity: 59.6458 cm^3
• Polarizability: 22.866646 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 169°C
• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%